MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02181170

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C(=O)C1Nc2c(cccc2)C1(C)C)C

InChI:

InChI=1/C12H15NO2/c1-12(2)8-6-4-5-7-9(8)13-10(12)11(14)15-3/h4-7,10,13H,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6677 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.17692	SlogP: 1.9313	Reactive groups: 0

Topological Properties
Globularity: 0.155449	Sterimol/B1: 2.17973	Sterimol/B2: 3.05269	Sterimol/B3: 4.65242
Sterimol/B4: 5.43301	Sterimol/L: 12.7067

Surface and Volume Properties
Accessible surface: 410.985	Positive charged surface: 283.1	Negative charged surface: 127.885	Volume: 208.375
Hydrophobic surface: 321.969	Hydrophilic surface: 89.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.